#!/usr/bin/env python """ Install.py tool to download, unpack, build, and link to the plumed2 library used to automate the steps described in the README file in this dir """ from __future__ import print_function import sys, os, platform, subprocess, shutil from argparse import ArgumentParser sys.path.append('..') from install_helpers import get_cpus, fullpath, geturl, checkmd5sum parser = ArgumentParser(prog='Install.py', description="LAMMPS library build wrapper script") # settings version = "2.5.2" mode = "static" # help message HELP = """ Syntax from src dir: make lib-plumed args="-b" or: make lib-plumed args="-b -v 2.4.3" or: make lib-plumed args="-p /usr/local/plumed2 -m shared" Syntax from lib dir: python Install.py -b -v 2.4.3 or: python Install.py -b or: python Install.py -p /usr/local/plumed2 -m shared Example: make lib-plumed args="-b" # download/build in lib/plumed/plumed2 make lib-plumed args="-p $HOME/plumed2 -m shared" # use existing Plumed2 installation in $HOME/plumed2 """ # known checksums for different PLUMED versions. used to validate the download. checksums = { \ '2.4.2' : '88188743a6e03ef076e5377d03ebb0e7', \ '2.4.3' : 'b1be7c48971627febc11c61b70767fc5', \ '2.4.4' : '71ed465bdc7c2059e282dbda8d564e71', \ '2.5.0' : '6224cd089493661e19ceacccd35cf911', \ '2.5.1' : 'c2a7b519e32197a120cdf47e0f194f81', \ '2.5.2' : 'bd2f18346c788eb54e1e52f4f6acf41a', \ } # parse and process arguments pgroup = parser.add_mutually_exclusive_group() pgroup.add_argument("-b", "--build", action="store_true", help="download and build the plumed2 library") pgroup.add_argument("-p", "--path", help="specify folder of existing plumed2 installation") parser.add_argument("-v", "--version", default=version, choices=checksums.keys(), help="set version of plumed to download and build (default: %s)" % version) parser.add_argument("-m", "--mode", default=mode, choices=['static', 'shared', 'runtime'], help="set plumed linkage mode: static (default), shared, or runtime") args = parser.parse_args() # print help message and exit, if neither build nor path options are given if not args.build and not args.path: parser.print_help() sys.exit(HELP) buildflag = args.build pathflag = args.path is not None plumedpath = args.path mode = args.mode homepath = fullpath('.') homedir = "%s/plumed2" % (homepath) if pathflag: if not os.path.isdir(plumedpath): sys.exit("Plumed2 path %s does not exist" % plumedpath) homedir = fullpath(plumedpath) if not os.path.isdir(os.path.join(homedir, 'include', 'plumed', 'core')): sys.exit("No Plumed2 installation found at %s" % plumedpath) # download and unpack plumed2 tarball if buildflag: url = "https://github.com/plumed/plumed2/releases/download/v%s/plumed-src-%s.tgz" % (version, version) filename = "plumed-src-%s.tar.gz" %version print("Downloading plumed ...") geturl(url, filename) # verify downloaded archive integrity via md5 checksum, if known. if version in checksums: if not checkmd5sum(checksums[version], filename): sys.exit("Checksum for plumed2 library does not match") print("Unpacking plumed2 source tarball ...") if os.path.exists("%s/plumed-%s" % (homepath, version)): shutil.rmtree("%s/plumed-%s" % (homepath, version)) if os.path.exists(homedir): shutil.rmtree(homedir) cmd = 'cd "%s"; tar -xzvf %s' % (homepath, filename) subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True) os.remove(os.path.join(homepath, filename)) # build plumed print("Building plumed ...") n_cpus = get_cpus() cmd = 'cd %s/plumed-%s; ./configure --prefix=%s --enable-modules=all --enable-static-patch ; make -j%d ; make install' % (homepath, version, homedir, n_cpus) try: txt = subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True) print(txt.decode('UTF-8')) except subprocess.CalledProcessError as e: print("Make failed with:\n %s" % e.output.decode('UTF-8')) sys.exit(1) # create 2 links in lib/plumed to plumed2 installation dir print("Creating links to plumed2 include and lib files") if os.path.isfile("includelink") or os.path.islink("includelink"): os.remove("includelink") if os.path.isfile("liblink") or os.path.islink("liblink"): os.remove("liblink") os.symlink(os.path.join(homedir, 'include'), 'includelink') libpath = os.path.join(homedir, 'lib64') if not os.path.exists(libpath): libpath = os.path.join(homedir, 'lib') os.symlink(libpath, 'liblink') if os.path.isfile("Makefile.lammps.%s" % mode): print("Creating Makefile.lammps") plumedinc = os.path.join('liblink', 'plumed', 'src', 'lib', 'Plumed.inc.' + mode) lines1 = open(plumedinc, 'r').readlines() if (platform.system() == 'Darwin' and os.path.isfile("Makefile.lammps.%s.macosx" % mode)): lines2 = open("Makefile.lammps.%s.macosx" % mode, 'r').readlines() else: lines2 = open("Makefile.lammps.%s" % mode, 'r').readlines() fp = open("Makefile.lammps", 'w') fp.write("PLUMED_LIBDIR=" + os.path.join(homedir, "lib\n")) for line in lines1: fp.write(line) for line in lines2: fp.write(line) fp.close()